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PUBCHEM-ZINC06415995

 MMsINC code: MMs03717075
Type: Neutral
Formula: C10H26N2S2+2
SMILES:   SCC[N+](CC[N+](CCS)(C)C)(C)C
InChI:   InChI=1/C10H24N2S2/c1-11(2,7-9-13)5-6-12(3,4)8-10-14/h5-10H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.464 g/mol  logS: -1.10248  SlogP: 0.9988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11175  Sterimol/B1: 2.37539  Sterimol/B2: 2.47936  Sterimol/B3: 4.51802
  Sterimol/B4: 4.77405  Sterimol/L: 16.0968 
 
 Surface and Volume Properties
  Accessible surface: 474.925  Positive charged surface: 362.322  Negative charged surface: 112.603  Volume: 251.5
  Hydrophobic surface: 293.096  Hydrophilic surface: 181.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.